ACCESSION: MSBNK-LCSB-LU107802
RECORD_TITLE: Phosfolan; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1078
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7370
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7368
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phosfolan
CH$NAME: N-diethoxyphosphoryl-1,3-dithiolan-2-imine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄NO₃PS₂
CH$EXACT_MASS: 255.0153
CH$SMILES: CCOP(=O)(OCC)N=C1SCCS1
CH$IUPAC: InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
CH$LINK: CAS 947-02-4
CH$LINK: CHEBI 82145
CH$LINK: KEGG C19011
CH$LINK: PUBCHEM CID:13689
CH$LINK: INCHIKEY ILBONRFSLATCRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13098

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.064 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30954133.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-00mt-1920000000-b53bf3f52fde06f3167d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9904 CH2NS+ 1 59.9902 2.44
  61.0106 C2H5S+ 1 61.0106 -0.74
  64.9786 H2O2P+ 1 64.9787 -1.13
  80.9736 H2O3P+ 1 80.9736 0
  89.0419 C4H9S+ 2 89.0419 -0.44
  107.9843 C5O3+ 2 107.9842 1.03
  109.0048 C2H6O3P+ 1 109.0049 -0.56
  119.9936 C3H6NS2+ 1 119.9936 0.06
  133.9591 C3H3O2PS+ 1 133.9586 3.91
  139.9565 CH3NO3PS+ 2 139.9566 -0.63
  167.9878 C3H7NO3PS+ 2 167.9879 -0.38
  177.9488 C7HNOPS+ 1 177.9511 -12.65
  196.0192 C5H11NO3PS+ 1 196.0192 -0.12
  199.9599 C3H7NO3PS2+ 2 199.9599 -0.4
  227.9911 C5H11NO3PS2+ 1 227.9912 -0.55
  256.0224 C7H15NO3PS2+ 1 256.0225 -0.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.9904 18994.8 2
  61.0106 3882673.2 550
  64.9786 10232.6 1
  80.9736 10263.5 1
  89.0419 10585.5 1
  107.9843 9414.2 1
  109.0048 21016.4 2
  119.9936 7066.4 1
  133.9591 9455.5 1
  139.9565 5434638 769
  167.9878 7051758.5 999
  177.9488 10914 1
  196.0192 3920721.2 555
  199.9599 4013223 568
  227.9911 4356007.5 617
  256.0224 2176538.2 308
//